2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline

C17H14BrF6NO — CID 139606348

IUPAC2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline
SMILESCOc1c(C)cc(Br)c(-c2c(N)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C17H14BrF6NO/c1-7-4-11(18)13(8(2)15(7)26-3)14-10(17(22,23)24)5-9(6-12(14)25)16(19,20)21/h4-6H,25H2,1-3H3
InChIKeyTYWKVWZAWPJNJW-UHFFFAOYSA-N
MW442.20 g/mol
LogP6.36
Rot. Bonds2

About 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline

2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline (PubChem CID 139606348) has the molecular formula C17H14BrF6NO and a molecular weight of 442.20 g/mol. Its IUPAC name is 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline
PubChem CID139606348
Molecular FormulaC17H14BrF6NO
Molecular Weight442.20 g/mol
Exact Mass441.02
IUPAC Name2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline
SMILESCOc1c(C)cc(Br)c(-c2c(N)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C17H14BrF6NO/c1-7-4-11(18)13(8(2)15(7)26-3)14-10(17(22,23)24)5-9(6-12(14)25)16(19,20)21/h4-6H,25H2,1-3H3
InChIKeyTYWKVWZAWPJNJW-UHFFFAOYSA-N
XLogP6.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.20
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene
CID 139617441
2-bromo-4-methyl-5-(trifluoromethyl)aniline
CID 53416665
2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
CID 139606339
4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene
CID 86169618
1-methoxy-2-methyl-3,5-bis(trifluoromethyl)benzene
CID 74891112
2-methoxy-6-methyl-4-(trifluoromethyl)aniline
CID 131484039
5-tert-butyl-2-methoxy-3-methylaniline
CID 21353746
2,6-dimethyl-4-(trifluoromethyl)aniline;methane
CID 160577208
4-methoxy-3,5-bis(trifluoromethyl)aniline
CID 134640581
1,3-dibromo-2-methyl-5-(trifluoromethyl)benzene;ethane
CID 144858961
2-chloro-3,5-bis(trifluoromethyl)aniline
CID 2757429
O-[[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117482825

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline (CID 139606348) is 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline is COc1c(C)cc(Br)c(-c2c(N)cc(C(F)(F)F)cc2C(F)(F)F)c1C.
What is the InChIKey of 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline?
The InChIKey is TYWKVWZAWPJNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF6NO/c1-7-4-11(18)13(8(2)15(7)26-3)14-10(17(22,23)24)5-9(6-12(14)25)16(19,20)21/h4-6H,25H2,1-3H3.
What are the key properties of 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline?
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline has a molecular weight of 442.20 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 139606348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).